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6282-02-6 molecular structure
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N-(hydroxymethyl)benzamide

ChemBase ID: 9965
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
N(C(=O)c1ccccc1)CO
Canonical SMILES:
OCNC(=O)c1ccccc1
InChI:
InChI=1S/C8H9NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)
InChIKey:
UOUBPDZUBVJZOQ-UHFFFAOYSA-N

Cite this record

CBID:9965 http://www.chembase.cn/molecule-9965.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(hydroxymethyl)benzamide
IUPAC Traditional name
benzamide, N-(hydroxymethyl)-
Synonyms
N-(Hydroxymethyl)benzamide
Benzamidomethanol
N-(Hydroxymethyl)benzamide
苯甲酰氨基甲醇
N-(羟甲基)苯甲酰胺
CAS Number
6282-02-6
EC Number
228-495-0
MDL Number
MFCD00014415
Beilstein Number
2045129
PubChem SID
160973272
24879528
PubChem CID
80493

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 80493 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.2301035  H Acceptors
H Donor LogD (pH = 5.5) 0.4675611 
LogD (pH = 7.4) 0.46756104  Log P 0.4675611 
Molar Refractivity 41.1349 cm3 Polarizability 15.63014 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102-106°C expand Show data source
94-96°C expand Show data source
95-100 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22-36 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥98.0% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 55617 external link
Other Notes
Aminomethylating reagent; employed e.g. for preparing α-amino phosphonic acids1; Preparation of benzamidomethyl protected prodrugs which are fairly stable in physiological medium2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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